CID 485123

6-chloro-7-(4,5-dimethylthiazol-2-yl)-1-ethyl-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H15ClN2O3S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)C3=NC(=C(S3)C)C)Cl)C(=O)O
InChI
InChI=1S/C17H15ClN2O3S/c1-4-20-7-12(17(22)23)15(21)11-5-13(18)10(6-14(11)20)16-19-8(2)9(3)24-16/h5-7H,4H2,1-3H3,(H,22,23)
InChIKey
ILUAKBMZBVOHDX-UHFFFAOYSA-N
Compound name
6-chloro-7-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.0492 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05648 180.1
[M+Na]+ 385.03842 194.2
[M-H]- 361.04192 186.2
[M+NH4]+ 380.08302 195.0
[M+K]+ 401.01236 187.0
[M+H-H2O]+ 345.04646 174.0
[M+HCOO]- 407.04740 191.6
[M+CH3COO]- 421.06305 212.3
[M+Na-2H]- 383.02387 178.5
[M]+ 362.04865 190.0
[M]- 362.04975 190.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.